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1,4-Diphenyl-2-butyne-1,4-dione

1,4-Diphenyl-2-butyne-1,4-dione - CAS 1087-09-8

Catalog:	BB002315
Product Name:	1,4-Diphenyl-2-butyne-1,4-dione
CAS:	1087-09-8
Synonyms:	1,4-diphenylbut-2-yne-1,4-dione

Technical Data

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Computed Properties

IUPAC Name:	1,4-diphenylbut-2-yne-1,4-dione
Description:	1,4-Diphenyl-2-butyne-1,4-dione (CAS# 1087-09-8) is a useful research chemical.
Molecular Weight:	234.25
Molecular Formula:	C16H10O2
Canonical SMILES:	C1=CC=C(C=C1)C(=O)C#CC(=O)C2=CC=CC=C2
InChI:	InChI=1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H
InChI Key:	BLCJVQFFSUNDMV-UHFFFAOYSA-N
Boiling Point:	384.5 °C at 760 mmHg
Density:	1.19 g/cm³
MDL:	MFCD00033371
LogP:	2.75560

Publication Number	Title	Priority Date
WO-2020223672-A1	Functionalized cyclic polymers and methods of preparing same	20190501
CN-108003114-B	Preparation method of 3,3' -diphenyl-2H, 2' H-2, 2' -dibenzo [1,4] thiazine	20171225
US-2019099385-A1	Anti-fungal compounds	20160419
WO-2017184752-A1	Anti-fungal compounds	20160419
US-10980754-B2	Anti-fungal compounds	20160419

PMID	Publication Date	Title	Journal
20737213	20110501	A mild and efficient method for the synthesis of a new class of furo[3,2-c]chromenes in aqueous media	Molecular diversity
17406999	20070201	A simple approach to the synthesis of highly functionalized 3-alkylidene-2,3-dihydro-1H-pyrrole-2-ol derivatives and related pyrroles	Molecular diversity
17323390	20070101	Substrate-controlled and site-selective [3+2] cycloadditions of N-heterocyclic carbene derived ambident dipoles	Chemistry (Weinheim an der Bergstrasse, Germany)
17367097	20070101	Functional [6]pericyclynes: synthesis through [14+4] and [8+10] cyclization strategies	Chemistry (Weinheim an der Bergstrasse, Germany)
16967197	20060801	Synthesis of functionalized 5-imino-2,5-dihydro-furans through the reaction of isocyanides with activated acetylenes in the presence of ethyl bromopyruvate	Molecular diversity

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GHS Hazard Statement:	H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.068079557
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8